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Program CP v.4.2 starts on 30Aug2010 at 11:49:48
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Job Title: O2 Crystal
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/scratch/daily_test/espresso/pseudo/O.pbe-rrkjus.UPF
file type is 20: UPF
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = 1 restart
Number of MD Steps = 100
Print out every 10 MD Steps
Reads from unit = 53
Writes to unit = 53
MD Simulation time step = 12.00
Electronic fictitious mass (emass) = 900.00
emass cut-off = 2.80
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 4432.73 [AU]
ibrav = 14
alat = 12.00000000
a1 = 12.00000000 0.00000000 0.00000000
a2 = 0.00000000 12.00000000 0.00000000
a3 = 0.00000000 0.00000000 12.00000000
b1 = 0.08333333 0.00000000 0.00000000
b2 = 0.00000000 0.08333333 0.00000000
b3 = 0.00000000 0.00000000 0.08333333
omega = 1728.00000000
Energy Cut-offs
---------------
Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9
NOTA BENE: refg, mmx = 0.050000 9600
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
verlet algorithm for electron dynamics
with friction frice = 0.1000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
Electronic states
-----------------
Local Spin Density calculation
Number of Electron = 12
Spins up = 7, occupations:
1.00 1.00 1.00 1.00 1.00 1.00 1.00
Spins down = 5, occupations:
1.00 1.00 1.00 1.00 1.00
Exchange and correlations functionals
-------------------------------------
Using Local Density Approximation with
Exchange functional: SLATER
Correlation functional: PERDEW AND WANG
Using Generalized Gradient Corrections with
Exchange functional: PERDEW BURKE ERNZERHOF
Correlation functional: PERDEW BURKE ERNZERHOF
Exchange-correlation = SLA PW PBE PBE (1434)
EXX-fraction = 0.00
Ions Simulation Parameters
--------------------------
Ions are allowed to move
Ions dynamics with newton equations
the temperature is computed for 6 degrees of freedom
ion dynamics with fricp = 0.1000 and greasp = 1.0000
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
3.260309 2.287244 5.163090
3.260309 2.287244 7.479148
Ionic position will be re-read from restart file
All atoms are allowed to move
Ionic temperature is not controlled
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Cell parameters will be re-read from restart file
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iprsta = 2
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
Stick Mesh
----------
nst = 1375, nstw = 175, nsts = 685
n.st n.stw n.sts n.g n.gw n.gs
min 2749 349 1369 108671 4801 38401
max 2749 349 1369 108671 4801 38401
2749 349 1369 108671 4801 38401
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
60 60 60 60 60 60 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
Local number of cell to store the grid ( nnrx ) = 216000
Number of x-y planes for each processors:
nr3l = 60
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
45 45 45 45 45 45 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
Local number of cell to store the grid ( nnrx ) = 91125
Number of x-y planes for each processors:
nr3sl = 45
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
24 24 24 24 24 24 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
Local number of cell to store the grid ( nnrx ) = 13824
unit vectors of box grid cell
in real space: in reciprocal space:
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngmt) MinLocal MaxLocal Average
54336 54336 54336 54336.00
Smooth Mesh
Global(ngst) MinLocal MaxLocal Average
19201 19201 19201 19201.00
Wave function Mesh
Global(ngwt) MinLocal MaxLocal Average
2401 2401 2401 2401.00
Small box Mesh
ngb = 3490 not distributed to processors
System geometry initialization
------------------------------
Scaled positions from standard input
O 0.271692E+00 0.190604E+00 0.430258E+00
O 0.271692E+00 0.190604E+00 0.623262E+00
ibrav = 14 cell parameters
12.00000 0.00000 0.00000
0.00000 12.00000 0.00000
0.00000 0.00000 12.00000
Pseudopotentials initialization
-------------------------------
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3490 1
865 3
qqq
-0.1022 0.5410 0.0000 0.0000
0.5410 -2.5883 0.0000 0.0000
0.0000 0.0000 0.2297 0.2861
0.0000 0.0000 0.2861 0.3565
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 0
3 indv= 3 ang. mom= 1
4 indv= 3 ang. mom= 1
5 indv= 3 ang. mom= 1
6 indv= 4 ang. mom= 1
7 indv= 4 ang. mom= 1
8 indv= 4 ang. mom= 1
dion
0.4798 -1.3236 0.0000 0.0000
-1.3236 2.2757 0.0000 0.0000
0.0000 0.0000 0.6278 0.8512
0.0000 0.0000 0.8512 1.1500
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
reading restart file: /scratch/daily_test/espresso/tmp//o2_53.save
restart file read in 0.019 sec.
formf: eself= 28.72384
formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722
formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975
Delta V(G=0): 0.021817Ry, 0.593660eV
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
51 0.00056 0.0 0.0 -31.75305 -31.75305 -31.75305 -31.75248 0.0000 0.0000 0.0000 0.0000
52 0.00070 0.0 0.3 -31.75345 -31.75345 -31.75345 -31.75274 0.0000 0.0000 0.0000 0.0000
53 0.00078 0.0 0.7 -31.75383 -31.75383 -31.75382 -31.75305 0.0000 0.0000 0.0000 0.0000
54 0.00078 0.0 0.9 -31.75416 -31.75416 -31.75415 -31.75336 0.0000 0.0000 0.0000 0.0000
55 0.00074 0.0 1.1 -31.75442 -31.75442 -31.75441 -31.75367 0.0000 0.0000 0.0000 0.0000
56 0.00065 0.0 1.1 -31.75462 -31.75462 -31.75461 -31.75396 0.0000 0.0000 0.0000 0.0000
57 0.00055 0.0 1.0 -31.75476 -31.75476 -31.75475 -31.75420 0.0000 0.0000 0.0000 0.0000
58 0.00044 0.0 1.0 -31.75485 -31.75485 -31.75484 -31.75440 0.0000 0.0000 0.0000 0.0000
59 0.00033 0.0 1.0 -31.75489 -31.75489 -31.75488 -31.75456 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 60
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75492 Hartree a.u.
kinetic energy = 13.26565 Hartree a.u.
electrostatic energy = -28.33147 Hartree a.u.
esr = 0.31619 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.81274 Hartree a.u.
n-l pseudopotential energy = 6.93417 Hartree a.u.
exchange-correlation energy = -6.81053 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.65 -20.49 -13.31 -13.30 -13.30 -6.91 -6.91
Eigenvalues (eV), kp = 1 , spin = 2
-31.37 -18.63 -12.42 -11.33 -11.33
Allocated memory (kb) = 100856
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.2075
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.21671654 -0.00198104 -0.00937620
-0.00198104 -0.21939046 -0.01154692
-0.00937625 -0.01154692 0.32409725
ATOMIC_POSITIONS
O 0.325994E+01 0.228685E+01 0.516140E+01
O 0.326068E+01 0.228764E+01 0.748084E+01
ATOMIC_VELOCITIES
O -0.175646E-05 -0.204674E-05 -0.182456E-04
O 0.175646E-05 0.204674E-05 0.182456E-04
Forces acting on atoms (au):
O 0.687450E-03 0.400107E-03 -0.965454E-02
O -0.556193E-04 -0.929315E-04 0.110215E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1.04 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
60 0.00024 0.0 1.0 -31.75492 -31.75492 -31.75491 -31.75467 0.0000 0.0000 0.0000 0.0000
61 0.00016 0.0 1.1 -31.75492 -31.75492 -31.75491 -31.75475 0.0000 0.0000 0.0000 0.0000
62 0.00010 0.0 1.2 -31.75492 -31.75492 -31.75491 -31.75481 0.0000 0.0000 0.0000 0.0000
63 0.00006 0.0 1.2 -31.75492 -31.75492 -31.75491 -31.75484 0.0000 0.0000 0.0000 0.0000
64 0.00004 0.0 1.3 -31.75491 -31.75491 -31.75490 -31.75487 0.0000 0.0000 0.0000 0.0000
65 0.00002 0.0 1.3 -31.75492 -31.75492 -31.75490 -31.75488 0.0000 0.0000 0.0000 0.0000
66 0.00001 0.0 1.2 -31.75492 -31.75492 -31.75491 -31.75489 0.0000 0.0000 0.0000 0.0000
67 0.00001 0.0 1.1 -31.75493 -31.75493 -31.75492 -31.75490 0.0000 0.0000 0.0000 0.0000
68 0.00001 0.0 1.1 -31.75494 -31.75494 -31.75493 -31.75491 0.0000 0.0000 0.0000 0.0000
69 0.00002 0.0 1.0 -31.75495 -31.75495 -31.75494 -31.75493 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 70
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75497 Hartree a.u.
kinetic energy = 13.26065 Hartree a.u.
electrostatic energy = -28.33603 Hartree a.u.
esr = 0.31169 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.80321 Hartree a.u.
n-l pseudopotential energy = 6.93195 Hartree a.u.
exchange-correlation energy = -6.80833 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.60 -20.52 -13.30 -13.28 -13.28 -6.92 -6.92
Eigenvalues (eV), kp = 1 , spin = 2
-31.32 -18.65 -12.42 -11.31 -11.31
Allocated memory (kb) = 100856
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.2075
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.22174212 0.00055060 -0.01538283
0.00055060 -0.21929148 -0.01749764
-0.01538288 -0.01749771 0.18102491
ATOMIC_POSITIONS
O 0.325993E+01 0.228681E+01 0.515908E+01
O 0.326069E+01 0.228768E+01 0.748315E+01
ATOMIC_VELOCITIES
O 0.967419E-06 0.934081E-06 -0.174900E-04
O -0.967419E-06 -0.934081E-06 0.174900E-04
Forces acting on atoms (au):
O -0.101524E-03 0.127863E-02 -0.662478E-02
O -0.143674E-02 -0.233413E-03 0.798186E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.94 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
70 0.00002 0.0 0.9 -31.75497 -31.75497 -31.75496 -31.75494 0.0000 0.0000 0.0000 0.0000
71 0.00002 0.0 0.9 -31.75498 -31.75498 -31.75497 -31.75495 0.0000 0.0000 0.0000 0.0000
72 0.00002 0.0 0.9 -31.75499 -31.75499 -31.75498 -31.75496 0.0000 0.0000 0.0000 0.0000
73 0.00002 0.0 0.8 -31.75500 -31.75500 -31.75499 -31.75497 0.0000 0.0000 0.0000 0.0000
74 0.00002 0.0 0.8 -31.75501 -31.75501 -31.75500 -31.75498 0.0000 0.0000 0.0000 0.0000
75 0.00002 0.0 0.8 -31.75501 -31.75501 -31.75501 -31.75499 0.0000 0.0000 0.0000 0.0000
76 0.00001 0.0 0.7 -31.75502 -31.75502 -31.75501 -31.75500 0.0000 0.0000 0.0000 0.0000
77 0.00001 0.0 0.7 -31.75502 -31.75502 -31.75502 -31.75501 0.0000 0.0000 0.0000 0.0000
78 0.00001 0.0 0.7 -31.75503 -31.75503 -31.75502 -31.75501 0.0000 0.0000 0.0000 0.0000
79 0.00001 0.0 0.6 -31.75503 -31.75503 -31.75503 -31.75502 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 80
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75503 Hartree a.u.
kinetic energy = 13.25664 Hartree a.u.
electrostatic energy = -28.33964 Hartree a.u.
esr = 0.30808 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.79571 Hartree a.u.
n-l pseudopotential energy = 6.93029 Hartree a.u.
exchange-correlation energy = -6.80661 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.56 -20.53 -13.30 -13.27 -13.26 -6.94 -6.94
Eigenvalues (eV), kp = 1 , spin = 2
-31.27 -18.66 -12.42 -11.29 -11.29
Allocated memory (kb) = 100856
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.2075
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.22045662 0.00013820 0.00229777
0.00013820 -0.21906954 0.00238830
0.00229777 0.00238830 0.06554817
ATOMIC_POSITIONS
O 0.326002E+01 0.228690E+01 0.515720E+01
O 0.326060E+01 0.228759E+01 0.748504E+01
ATOMIC_VELOCITIES
O 0.231265E-06 0.321945E-06 -0.135815E-04
O -0.231265E-06 -0.321945E-06 0.135815E-04
Forces acting on atoms (au):
O 0.358053E-03 0.134424E-03 -0.556106E-02
O 0.488299E-03 0.212284E-03 0.530759E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.57 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
80 0.00001 0.0 0.6 -31.75503 -31.75503 -31.75503 -31.75502 0.0000 0.0000 0.0000 0.0000
81 0.00000 0.0 0.5 -31.75504 -31.75504 -31.75503 -31.75503 0.0000 0.0000 0.0000 0.0000
82 0.00000 0.0 0.5 -31.75504 -31.75504 -31.75503 -31.75503 0.0000 0.0000 0.0000 0.0000
83 0.00000 0.0 0.5 -31.75504 -31.75504 -31.75504 -31.75503 0.0000 0.0000 0.0000 0.0000
84 0.00000 0.0 0.4 -31.75504 -31.75504 -31.75504 -31.75504 0.0000 0.0000 0.0000 0.0000
85 0.00000 0.0 0.4 -31.75505 -31.75505 -31.75504 -31.75504 0.0000 0.0000 0.0000 0.0000
86 0.00000 0.0 0.4 -31.75505 -31.75505 -31.75504 -31.75504 0.0000 0.0000 0.0000 0.0000
87 0.00000 0.0 0.4 -31.75505 -31.75505 -31.75505 -31.75504 0.0000 0.0000 0.0000 0.0000
88 0.00000 0.0 0.4 -31.75505 -31.75505 -31.75505 -31.75505 0.0000 0.0000 0.0000 0.0000
89 0.00000 0.0 0.3 -31.75505 -31.75505 -31.75505 -31.75505 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 90
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75506 Hartree a.u.
kinetic energy = 13.25365 Hartree a.u.
electrostatic energy = -28.34230 Hartree a.u.
esr = 0.30541 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.79012 Hartree a.u.
n-l pseudopotential energy = 6.92903 Hartree a.u.
exchange-correlation energy = -6.80532 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.53 -20.54 -13.29 -13.25 -13.25 -6.95 -6.95
Eigenvalues (eV), kp = 1 , spin = 2
-31.24 -18.68 -12.41 -11.28 -11.28
Allocated memory (kb) = 100856
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.2075
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.22075895 0.00010690 0.00248037
0.00010690 -0.21929932 0.00261490
0.00248037 0.00261491 -0.01746787
ATOMIC_POSITIONS
O 0.326002E+01 0.228691E+01 0.515580E+01
O 0.326060E+01 0.228758E+01 0.748644E+01
ATOMIC_VELOCITIES
O -0.115516E-06 -0.126061E-06 -0.100118E-04
O 0.115516E-06 0.126061E-06 0.100118E-04
Forces acting on atoms (au):
O 0.491158E-03 0.472743E-04 -0.400210E-02
O 0.617490E-03 0.216196E-03 0.412312E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.31 0.0001
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
90 0.00000 0.0 0.3 -31.75506 -31.75506 -31.75505 -31.75505 0.0000 0.0000 0.0000 0.0000
91 0.00000 0.0 0.3 -31.75506 -31.75506 -31.75505 -31.75505 0.0000 0.0000 0.0000 0.0000
92 0.00000 0.0 0.3 -31.75506 -31.75506 -31.75506 -31.75505 0.0000 0.0000 0.0000 0.0000
93 0.00000 0.0 0.3 -31.75506 -31.75506 -31.75506 -31.75506 0.0000 0.0000 0.0000 0.0000
94 0.00000 0.0 0.2 -31.75506 -31.75506 -31.75506 -31.75506 0.0000 0.0000 0.0000 0.0000
95 0.00000 0.0 0.2 -31.75506 -31.75506 -31.75506 -31.75506 0.0000 0.0000 0.0000 0.0000
96 0.00000 0.0 0.2 -31.75506 -31.75506 -31.75506 -31.75506 0.0000 0.0000 0.0000 0.0000
97 0.00000 0.0 0.2 -31.75506 -31.75506 -31.75506 -31.75506 0.0000 0.0000 0.0000 0.0000
98 0.00000 0.0 0.2 -31.75506 -31.75506 -31.75506 -31.75506 0.0000 0.0000 0.0000 0.0000
99 0.00000 0.0 0.2 -31.75507 -31.75507 -31.75506 -31.75506 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 100
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75507 Hartree a.u.
kinetic energy = 13.25145 Hartree a.u.
electrostatic energy = -28.34425 Hartree a.u.
esr = 0.30347 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.78600 Hartree a.u.
n-l pseudopotential energy = 6.92809 Hartree a.u.
exchange-correlation energy = -6.80436 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.51 -20.55 -13.29 -13.24 -13.24 -6.96 -6.96
Eigenvalues (eV), kp = 1 , spin = 2
-31.22 -18.69 -12.41 -11.27 -11.27
Allocated memory (kb) = 100856
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.2075
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.22132929 0.00013945 -0.00069900
0.00013945 -0.21981020 -0.00050019
-0.00069901 -0.00050020 -0.07931589
ATOMIC_POSITIONS
O 0.326001E+01 0.228690E+01 0.515477E+01
O 0.326061E+01 0.228759E+01 0.748747E+01
ATOMIC_VELOCITIES
O -0.152490E-07 -0.290122E-07 -0.734461E-05
O 0.152490E-07 0.290122E-07 0.734461E-05
Forces acting on atoms (au):
O 0.369131E-03 0.203359E-03 -0.289586E-02
O 0.344859E-03 0.177863E-03 0.311822E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.17 0.0001
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
100 0.00000 0.0 0.2 -31.75507 -31.75507 -31.75506 -31.75506 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch/daily_test/espresso/tmp//o2_53.save
restart file written in 0.085 sec.
101 0.00000 0.0 0.2 -31.75507 -31.75507 -31.75507 -31.75506 0.0000 0.0000 0.0000 0.0000
102 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
103 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
104 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
105 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
106 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
107 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
108 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
109 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 110
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75507 Hartree a.u.
kinetic energy = 13.24985 Hartree a.u.
electrostatic energy = -28.34567 Hartree a.u.
esr = 0.30205 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.78298 Hartree a.u.
n-l pseudopotential energy = 6.92740 Hartree a.u.
exchange-correlation energy = -6.80366 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.49 -20.56 -13.29 -13.24 -13.24 -6.97 -6.96
Eigenvalues (eV), kp = 1 , spin = 2
-31.20 -18.69 -12.41 -11.26 -11.26
Allocated memory (kb) = 100856
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.2075
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.22184175 0.00012637 -0.00007573
0.00012637 -0.22035203 -0.00024664
-0.00007573 -0.00024665 -0.12408397
ATOMIC_POSITIONS
O 0.326001E+01 0.228690E+01 0.515401E+01
O 0.326061E+01 0.228759E+01 0.748823E+01
ATOMIC_VELOCITIES
O 0.214035E-07 0.275689E-07 -0.538262E-05
O -0.214035E-07 -0.275689E-07 0.538262E-05
Forces acting on atoms (au):
O 0.371828E-03 0.200405E-03 -0.214219E-02
O 0.353808E-03 0.175667E-03 0.229012E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.09 0.0001
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
110 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
111 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
112 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
113 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
114 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
115 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
116 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
117 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
118 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
119 0.00000 0.0 0.1 -31.75507 -31.75507 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 120
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75508 Hartree a.u.
kinetic energy = 13.24867 Hartree a.u.
electrostatic energy = -28.34671 Hartree a.u.
esr = 0.30101 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.78078 Hartree a.u.
n-l pseudopotential energy = 6.92689 Hartree a.u.
exchange-correlation energy = -6.80315 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.48 -20.57 -13.29 -13.23 -13.23 -6.97 -6.97
Eigenvalues (eV), kp = 1 , spin = 2
-31.19 -18.70 -12.41 -11.26 -11.26
Allocated memory (kb) = 100856
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.2075
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.22212218 0.00013057 0.00014454
0.00013057 -0.22062549 0.00014733
0.00014453 0.00014732 -0.15688505
ATOMIC_POSITIONS
O 0.326001E+01 0.228690E+01 0.515346E+01
O 0.326061E+01 0.228759E+01 0.748878E+01
ATOMIC_VELOCITIES
O 0.905114E-08 0.103980E-07 -0.395510E-05
O -0.905114E-08 -0.103980E-07 0.395510E-05
Forces acting on atoms (au):
O 0.387336E-03 0.183470E-03 -0.155626E-02
O 0.383152E-03 0.180091E-03 0.170341E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.05 0.0001
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
120 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
121 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75507 -31.75507 0.0000 0.0000 0.0000 0.0000
122 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75507 0.0000 0.0000 0.0000 0.0000
123 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
124 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
125 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
126 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
127 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
128 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
129 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 130
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75508 Hartree a.u.
kinetic energy = 13.24781 Hartree a.u.
electrostatic energy = -28.34747 Hartree a.u.
esr = 0.30025 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.77916 Hartree a.u.
n-l pseudopotential energy = 6.92652 Hartree a.u.
exchange-correlation energy = -6.80278 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.47 -20.57 -13.29 -13.23 -13.23 -6.97 -6.97
Eigenvalues (eV), kp = 1 , spin = 2
-31.18 -18.70 -12.41 -11.25 -11.25
Allocated memory (kb) = 100856
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.2075
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.22229170 0.00012956 0.00006543
0.00012956 -0.22079712 0.00007839
0.00006542 0.00007839 -0.18093013
ATOMIC_POSITIONS
O 0.326001E+01 0.228690E+01 0.515305E+01
O 0.326061E+01 0.228759E+01 0.748919E+01
ATOMIC_VELOCITIES
O 0.451036E-08 0.442142E-08 -0.291293E-05
O -0.451036E-08 -0.442143E-08 0.291293E-05
Forces acting on atoms (au):
O 0.386790E-03 0.184845E-03 -0.112576E-02
O 0.381422E-03 0.179313E-03 0.127523E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.03 0.0001
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
130 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
131 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
132 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
133 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
134 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
135 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
136 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
137 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
138 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
139 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 140
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75508 Hartree a.u.
kinetic energy = 13.24718 Hartree a.u.
electrostatic energy = -28.34803 Hartree a.u.
esr = 0.29968 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.77798 Hartree a.u.
n-l pseudopotential energy = 6.92625 Hartree a.u.
exchange-correlation energy = -6.80250 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.47 -20.57 -13.29 -13.23 -13.23 -6.98 -6.97
Eigenvalues (eV), kp = 1 , spin = 2
-31.18 -18.70 -12.41 -11.25 -11.25
Allocated memory (kb) = 100856
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.2075
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.22240569 0.00012984 0.00003931
0.00012984 -0.22091071 0.00001711
0.00003931 0.00001711 -0.19859200
ATOMIC_POSITIONS
O 0.326001E+01 0.228690E+01 0.515275E+01
O 0.326061E+01 0.228759E+01 0.748949E+01
ATOMIC_VELOCITIES
O 0.684059E-08 0.737097E-08 -0.214829E-05
O -0.684059E-08 -0.737097E-08 0.214829E-05
Forces acting on atoms (au):
O 0.384443E-03 0.187016E-03 -0.812291E-03
O 0.377120E-03 0.178940E-03 0.959101E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.01 0.0001
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
140 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
141 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
142 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
143 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
144 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
145 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
146 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
147 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
148 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
149 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 150
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75508 Hartree a.u.
kinetic energy = 13.24671 Hartree a.u.
electrostatic energy = -28.34845 Hartree a.u.
esr = 0.29927 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.77710 Hartree a.u.
n-l pseudopotential energy = 6.92606 Hartree a.u.
exchange-correlation energy = -6.80230 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.46 -20.57 -13.29 -13.23 -13.22 -6.98 -6.98
Eigenvalues (eV), kp = 1 , spin = 2
-31.17 -18.71 -12.41 -11.25 -11.25
Allocated memory (kb) = 100856
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.2075
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.22249122 0.00012977 0.00004288
0.00012977 -0.22099667 0.00002920
0.00004288 0.00002919 -0.21160085
ATOMIC_POSITIONS
O 0.326001E+01 0.228690E+01 0.515252E+01
O 0.326060E+01 0.228759E+01 0.748971E+01
ATOMIC_VELOCITIES
O 0.742197E-08 0.811168E-08 -0.158592E-05
O -0.742197E-08 -0.811168E-08 0.158592E-05
Forces acting on atoms (au):
O 0.384739E-03 0.186735E-03 -0.581853E-03
O 0.377595E-03 0.178995E-03 0.726261E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.01 0.0001
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
150 0.00000 0.0 0.0 -31.75508 -31.75508 -31.75508 -31.75508 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch/daily_test/espresso/tmp//o2_53.save
restart file written in 0.085 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.60393 0.00006 (AU)
ekin : 13.89232 13.25390 (AU)
epot : -50.68246 -51.93802 (AU)
total energy : -29.97555 -31.75497 (AU)
temperature : 0.23959 0.35939 (K )
enthalpy : -29.97555 -31.75497 (AU)
econs : -29.97555 -31.75497 (AU)
pressure : 11.22713 -0.14907 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 7.51s CPU 7.55s WALL ( 1 calls)
total_time : 83.66s CPU 85.18s WALL ( 100 calls)
formf : 0.27s CPU 0.27s WALL ( 1 calls)
rhoofr : 22.14s CPU 22.20s WALL ( 100 calls)
vofrho : 53.67s CPU 54.96s WALL ( 100 calls)
dforce : 2.59s CPU 2.60s WALL ( 600 calls)
calphi : 0.05s CPU 0.05s WALL ( 100 calls)
ortho : 0.19s CPU 0.19s WALL ( 100 calls)
ortho_iter : 0.01s CPU 0.01s WALL ( 200 calls)
rsg : 0.00s CPU 0.00s WALL ( 200 calls)
rhoset : 0.03s CPU 0.02s WALL ( 200 calls)
updatc : 0.01s CPU 0.02s WALL ( 200 calls)
newd : 3.86s CPU 3.86s WALL ( 100 calls)
calbec : 0.00s CPU 0.00s WALL ( 101 calls)
prefor : 0.02s CPU 0.03s WALL ( 201 calls)
strucf : 0.07s CPU 0.06s WALL ( 101 calls)
nlfl : 0.00s CPU 0.00s WALL ( 100 calls)
nlfq : 0.19s CPU 0.19s WALL ( 100 calls)
rhov : 1.53s CPU 1.54s WALL ( 100 calls)
nlsm1 : 0.12s CPU 0.12s WALL ( 301 calls)
nlsm2 : 0.18s CPU 0.19s WALL ( 100 calls)
fft : 18.41s CPU 18.46s WALL ( 2300 calls)
ffts : 0.66s CPU 0.66s WALL ( 200 calls)
fftw : 3.31s CPU 3.33s WALL ( 1800 calls)
fftb : 2.69s CPU 2.66s WALL ( 6200 calls)
CP : 1m31.26s CPU 1m32.84s WALL
This run was terminated on: 11:51:21 30Aug2010
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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